Benzophenone
NMRanalyst Sample Application
||||||||
 

Sample Description:

 Molecular Formula: C13H10O
Molecular Weight: 182.218
InChI= 1/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
IUPAC Name:  Diphenyl ketone
CAS Number: 119-61-9
PubChem: 3102
NMRShiftDB: 10005796
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Intermediate (1) Problem #3


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.8005  1.3
7.7803  1.3
7.7766  1.3

7.5757  .33
7.5730  .33
7.5698  .33
7.5548  .33
7.5390  .33
7.5360  .33

7.4687  1
7.4491  1
7.4339  1
7.4306  1
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
196.800
137.402
132.259
129.865
128.118
			
 

Automated VerifyIt Proton Assignments:

Proton Assignments
 

Automated VerifyIt Carbon Assignments:

Carbon Assignments

Top 10 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.992675 (    3102)    2: 0.986085 (   74318)    3: 0.962737 (  602461)
    4: 0.952133 ( 5374806)    5: 0.950585 ( 6537068)    6: 0.949156 ( 5374807)
    7: 0.948341 (    3799)    8: 0.947328 (  121053)    9: 0.945698 (   76689)
   10: 0.942666 (  121052)
			

Top 10 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.982485 (    3102)    2: 0.975847 ( 3911804)    3: 0.964826 ( 3374939)
    4: 0.964331 (    8651)    5: 0.959705 (  327766)    6: 0.953456 ( 1549289)
    7: 0.948321 (   72868)    8: 0.948269 (    7034)    9: 0.940082 (  901725)
   10: 0.938969 ( 2734826)
			

Comments:

The top FindIt structure is the correct one.


© 1999-2015 ScienceSoft, LLC. All Rights Reserved. ScienceSoft Site Map